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- ChemComp-09R: 1-(6-bromopyridin-3-yl)-1,4-diazepane -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 09R
NameName: 1-(6-bromopyridin-3-yl)-1,4-diazepane

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Chemical information

Composition
Formula: C10H14BrN3 / Number of atoms: 28 / Formula weight: 256.142 / Formal charge: 0
Others

3u8m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 09R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U8M
History
Create componentNov 7, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Brc1ncc(cc1)N2CCCNCC2
CACTVS 3.370Brc1ccc(cn1)N2CCCNCC2
OpenEye OEToolkits 1.7.2c1cc(ncc1N2CCCNCC2)Br

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SMILES CANONICAL

CACTVS 3.370Brc1ccc(cn1)N2CCCNCC2
OpenEye OEToolkits 1.7.2c1cc(ncc1N2CCCNCC2)Br

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InChI

InChI 1.03InChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2

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InChIKey

InChI 1.03JRNYLCIPPWHNEJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(6-bromopyridin-3-yl)-1,4-diazepane
OpenEye OEToolkits 1.7.21-(6-bromanylpyridin-3-yl)-1,4-diazepane

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PDB entries

Showing all 2 items

PDB-3u8m:
Crystal structure of the acetylcholine binding protein (AChBP) from Lymnaea stagnalis in complex with NS3920 (1-(6-bromopyridin-3-yl)-1,4-diazepane)

PDB-4um3:
Engineered Ls-AChBP with alpha4-alpha4 binding pocket in complex with NS3920

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